1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine

C16H16BCl2F2NO — CID 67396091

IUPAC1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CB(Oc1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16BCl2F2NO/c1-16(2,22)9-17(10-3-5-12(18)14(20)7-10)23-11-4-6-13(19)15(21)8-11/h3-8H,9,22H2,1-2H3
InChIKeyVRDISUJUICMWNQ-UHFFFAOYSA-N
MW358.02 g/mol
LogP4.29
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine

1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine (PubChem CID 67396091) has the molecular formula C16H16BCl2F2NO and a molecular weight of 358.02 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine
PubChem CID67396091
Molecular FormulaC16H16BCl2F2NO
Molecular Weight358.02 g/mol
Exact Mass357.07
IUPAC Name1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CB(Oc1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H16BCl2F2NO/c1-16(2,22)9-17(10-3-5-12(18)14(20)7-10)23-11-4-6-13(19)15(21)8-11/h3-8H,9,22H2,1-2H3
InChIKeyVRDISUJUICMWNQ-UHFFFAOYSA-N
XLogP4.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 159622868
CID 159622868
2-bis(4-chloro-3-fluorophenyl)boranyloxyethanamine
CID 58413918
2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 82726595
(1R)-1-[4-(4-chloro-3-fluorophenoxy)phenyl]ethanamine
CID 79020482
1-[2-(4-chloro-3-fluorophenoxy)phenyl]propan-2-amine
CID 82727101
2-(4-chloro-3-fluorophenoxy)-3-methylbutan-1-amine
CID 82727291
(1S)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130974244
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
1-(4-chloro-3-fluorophenoxy)-1-thiophen-3-ylpropan-2-amine
CID 82716776
(1S)-1-[5-(4-chloro-3-fluorophenoxy)-2-pyridinyl]propan-1-amine
CID 103938051
1-(4-chloro-3-fluorophenoxy)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 82716704
3-(4-chloro-3-fluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 82727591

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine (CID 67396091) is 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine is CC(C)(N)CB(Oc1ccc(Cl)c(F)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine?
The InChIKey is VRDISUJUICMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BCl2F2NO/c1-16(2,22)9-17(10-3-5-12(18)14(20)7-10)23-11-4-6-13(19)15(21)8-11/h3-8H,9,22H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine?
1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine has a molecular weight of 358.02 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenoxy)-(4-chloro-3-fluorophenyl)boranyl]-2-methylpropan-2-amine is sourced from PubChem (CID 67396091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).